BMS-986202 , CAS No.1771691-34-9

CAS: 1771691-34-9 Cat. No.: B649357 Fórmula: C22H18D3FN6O3 Peso molecular: 439.46 PubChem CID: 155981972
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Synonyms
3-Pyridinecarboxamide, 6-((cyclopropylcarbonyl)amino)-4-((3-(5-fluoro-2-pyrimidinyl)-2-methoxyphenyl)amino)-N-(methyl-d3)- | 1771691-34-9 | MS-27882 | 6-(cyclopropanecarbonylamino)-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyrid
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Descripción general

BMS-986202 is a potent, selective and orally active Tyk2 inhibitor that binds to Tyk2 JH2 with an IC 50 value of 0.19 nM and a K i of 0.02 nM. BMS-986202 is remarkably selective over other kinases including Jak family members. BMS-986202 is also a weak inhibitor of CYP2C19 with an IC 50 value of 14 μM. BMS-986202 can be used for IL-23-driven acanthosis, anti-CD40-induced colitis, and spontaneous lupus research. BMS-986202 is a de novo deuterium

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. Potential advantages of deuterated compounds: (1) Extend the half-life in vivo. Deuterated compounds may be able to prolong the pharmacokinetic characteristics of the compound, that is, prolong the half-life in vivo. This can improve compound safety, efficacy and tolerability, and increase ease of administration. (2) Improve oral bioavailability. Deuterated compounds may reduce the degree of unwanted metabolism (first-pass metabolism) in the gut wall and liver, allowing a greater proportion of the unmetabolized drug to reach its target site of action. High bioavailability determines its activity at low doses and better tolerance. (3) Improve metabolic characteristics. Deuterated compounds may reduce the formation of toxic or reactive metabolites and improve drug metabolism. (4) Improve drug safety. Deuterated compounds may reduce or eliminate adverse side effects of pharmaceutical compounds and are safe. (5) Preserve the therapeutic properties. Deuterated compounds are expected to retain similar biochemical potency and selectivity to hydrogen analogs in previous studies. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BMS-986202 (Compound 7; 3-30 mg/kg; p.o.; daily; for 9 days) treatment inhibits IL-23-driven acanthosis in mice . BMS-986202 (Compound 7; 0.4-10 mg/kg; p.o.) treatment inhibits IL-12/IL-18-induced IFNγ production in mice. BMS-986202 dose-dependently inhibits IFNγ production by 46% and 80% at doses of 2 mg/kg and 10 mg/kg, respectively . BMS-986202 (Compound 7; 7-10 mg/kg; p.o.) is stable in liver microsomes, with half lives of greater than 120 min in mouse, rat, monkey, and humans and 89 min in dog. The serum protein binding for BMS-986202 in these species ranges from 89.3% to 96.0%, leaving a good range of free fraction of drug available. BMS-986202 shows the oral bioavailability up to 62-100% . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: C57BL/6 female mice (9-11 weeks) injected with IL-23 Dosage: 3 mg/kg, 10 mg/kg, and 30 mg/kg Administration: Oral administration; daily; for 9 days Result: Inhibited ear swelling in a dose-responsive manner in IL-23-induced acanthosis in mice.

Form:Solid

IC50& Target:Tyk2 JH2 0.19 nM (IC 50 ) Tyk2 JH2 0.02 nM (Ki) CYP2C19 14 μM (IC 50 )

Especificaciones

Sinónimos
3-Pyridinecarboxamide, 6-((cyclopropylcarbonyl)amino)-4-((3-(5-fluoro-2-pyrimidinyl)-2-methoxyphenyl)amino)-N-(methyl-d3)- | 1771691-34-9 | MS-27882 | 6-(cyclopropanecarbonylamino)-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyrid
Mecanismos bioquímicos y fisiológicos
BMS-986202 is a potent, selective and orally active Tyk2 inhibitor that binds to Tyk2 JH2 with an IC 50 value of 0.19 nM and a K i of 0.02 nM. BMS-986202 is remarkably selective over other kinases including Jak family members. BMS-986202 is also a weak in
Condiciones de almacenamiento de almacenamiento
Store at -20°C
Enviado en
Ice chest + Ice pads
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
Tipo de acción
INHIBITOR
Nombres e identificadores
Sonrisas canónicas
CNC(=O)C1=CN=C(C=C1NC2=CC=CC(=C2OC)C3=NC=C(C=N3)F)NC(=O)C4CC4
IUPAC Name
6-(cyclopropanecarbonylamino)-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
InChIKey
BBRMAVGRWHNAIG-FIBGUPNXSA-N
INCHI
1S/C22H21FN6O3/c1-24-22(31)15-11-25-18(29-21(30)12-6-7-12)8-17(15)28-16-5-3-4-14(19(16)32-2)20-26-9-13(23)10-27-20/h3-5,8-12H,6-7H2,1-2H3,(H,24,31)(H2,25,28,29,30)/i1D3
Isómeros SMILES
[2H]C([2H])([2H])NC(=O)C1=CN=C(C=C1NC2=CC=CC(=C2OC)C3=NC=C(C=N3)F)NC(=O)C4CC4
CAS alternativo
1771691-34-9
PubChem CID
155981972
Términos de entrada MeSH
1-(4-(4-(3-methyl-4-((((1R)-1-phenylethoxy)carbonyl)amino)-1,2-oxazol-5-yl)phenyl)phenyl)cyclopropane-1-carboxylic acid;BMS-986202
Peso molecular
439.46

Datos avanzados

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClasePyridines and derivatives
SubclassPyridinecarboxylic acids and derivatives
Intermediate Tree Nodes Pyridinecarboxamides
Direct ParentNicotinamides
Alternative Parents Polyhalopyridines  Phenoxy compounds  N-arylamides  Methoxybenzenes  Anisoles  Methylpyridines  Halopyrimidines  Alkyl aryl ethers  2-halopyridines  N-acyl amines  Imidolactams  Cyclopropanecarboxylic acids and derivatives  Vinylogous amides  Heteroaromatic compounds  Amino acids and derivatives  Vinyl fluorides  Propargyl-type 1,3-dipolar organic compounds  Fluoroalkenes  Dialkylamines  Carboxylic acid amides  Carboximidamides  Azacyclic compounds  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Nicotinamide - Phenoxy compound - Methoxybenzene - Polyhalopyridine - N-arylamide - Phenol ether - Anisole - 2-halopyridine - Methylpyridine - Halopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - N-acyl-amine - Cyclopropanecarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Amino acid or derivatives - Azacycle - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
DescripciónThis compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
External Descriptors Not available
Estructura 3D
Modelo de Estructura Química Interactiva





Objetivos asociados (humanos)
TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (4 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
JAK1 Tclin Tyrosine-protein kinase JAK1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Objetivos asociados (no humanos)
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tyk2 Non-receptor tyrosine-protein kinase TYK2 (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
SolubilidadDMSO : 250 mg/mL (568.88 mM; Need ultrasonic)
Calculadoras de soluciones
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